(2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine

C13H20BrN5 — CID 167915384

IUPAC(2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine
SMILESCC(C)N(C)C[C@H](C)Nc1ccn2ncc(Br)c2n1
InChIInChI=1S/C13H20BrN5/c1-9(2)18(4)8-10(3)16-12-5-6-19-13(17-12)11(14)7-15-19/h5-7,9-10H,8H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeySEGKUULOHCKMGB-JTQLQIEISA-N
MW326.24 g/mol
LogP2.63
Rot. Bonds5

About (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine

(2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine (PubChem CID 167915384) has the molecular formula C13H20BrN5 and a molecular weight of 326.24 g/mol. Its IUPAC name is (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine
PubChem CID167915384
Molecular FormulaC13H20BrN5
Molecular Weight326.24 g/mol
Exact Mass325.09
IUPAC Name(2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine
SMILESCC(C)N(C)C[C@H](C)Nc1ccn2ncc(Br)c2n1
InChIInChI=1S/C13H20BrN5/c1-9(2)18(4)8-10(3)16-12-5-6-19-13(17-12)11(14)7-15-19/h5-7,9-10H,8H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeySEGKUULOHCKMGB-JTQLQIEISA-N
XLogP2.63
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine?
The IUPAC name of (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine (CID 167915384) is (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine?
The canonical SMILES for (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine is CC(C)N(C)C[C@H](C)Nc1ccn2ncc(Br)c2n1.
What is the InChIKey of (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine?
The InChIKey is SEGKUULOHCKMGB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20BrN5/c1-9(2)18(4)8-10(3)16-12-5-6-19-13(17-12)11(14)7-15-19/h5-7,9-10H,8H2,1-4H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine?
(2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine has a molecular weight of 326.24 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-1-N-methyl-1-N-propan-2-ylpropane-1,2-diamine is sourced from PubChem (CID 167915384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).